CID 829103

3-phenyl-6,7,8,9-tetrahydro-5h-[1,2,4]triazolo[4,3-a]azepine

Structural Information

Molecular Formula
C13H15N3
SMILES
C1CCC2=NN=C(N2CC1)C3=CC=CC=C3
InChI
InChI=1S/C13H15N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-16(12)13/h1,3-4,7-8H,2,5-6,9-10H2
InChIKey
YNCFPURBKVPYQF-UHFFFAOYSA-N
Compound name
3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

213.1266 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.133876 146.9
[M+Na]+ 236.115818 153.3
[M-H]- 212.119324 151.2
[M+NH4]+ 231.160423 162.8
[M+K]+ 252.089758 152.3
[M+H-H2O]+ 196.123860 137.2
[M+HCOO]- 258.124801 164.8
[M+CH3COO]- 272.140451 158.0
[M+Na-2H]- 234.101266 152.3
[M]+ 213.12605142 141.3
[M]- 213.12714858 141.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe